(E)-N-methyl-4-(4-methylphenyl)-3-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1,3-thiazol-2-imine

C21H23N3S — CID 6904796

IUPAC(E)-N-methyl-4-(4-methylphenyl)-3-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1,3-thiazol-2-imine
SMILESC/N=c1\scc(-c2ccc(C)cc2)n1/N=C/c1ccc(C(C)C)cc1
InChIInChI=1S/C21H23N3S/c1-15(2)18-11-7-17(8-12-18)13-23-24-20(14-25-21(24)22-4)19-9-5-16(3)6-10-19/h5-15H,1-4H3/b22-21-,23-13+
InChIKeyVAFFTNNFQDOJGP-WUWLJUPKSA-N
MW349.50 g/mol
LogP5.06
Rot. Bonds4

About (E)-N-methyl-4-(4-methylphenyl)-3-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1,3-thiazol-2-imine

(E)-N-methyl-4-(4-methylphenyl)-3-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1,3-thiazol-2-imine (PubChem CID 6904796) has the molecular formula C21H23N3S and a molecular weight of 349.50 g/mol. Its IUPAC name is (E)-N-methyl-4-(4-methylphenyl)-3-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1,3-thiazol-2-imine.

Molecular Properties

Compound Name(E)-N-methyl-4-(4-methylphenyl)-3-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1,3-thiazol-2-imine
PubChem CID6904796
Molecular FormulaC21H23N3S
Molecular Weight349.50 g/mol
Exact Mass349.16
IUPAC Name(E)-N-methyl-4-(4-methylphenyl)-3-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1,3-thiazol-2-imine
SMILESC/N=c1\scc(-c2ccc(C)cc2)n1/N=C/c1ccc(C(C)C)cc1
InChIInChI=1S/C21H23N3S/c1-15(2)18-11-7-17(8-12-18)13-23-24-20(14-25-21(24)22-4)19-9-5-16(3)6-10-19/h5-15H,1-4H3/b22-21-,23-13+
InChIKeyVAFFTNNFQDOJGP-WUWLJUPKSA-N
XLogP5.06
TPSA29.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.50
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-methyl-4-(4-methylphenyl)-3-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1,3-thiazol-2-imine?
The IUPAC name of (E)-N-methyl-4-(4-methylphenyl)-3-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1,3-thiazol-2-imine (CID 6904796) is (E)-N-methyl-4-(4-methylphenyl)-3-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1,3-thiazol-2-imine.
What is the SMILES notation for (E)-N-methyl-4-(4-methylphenyl)-3-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1,3-thiazol-2-imine?
The canonical SMILES for (E)-N-methyl-4-(4-methylphenyl)-3-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1,3-thiazol-2-imine is C/N=c1\scc(-c2ccc(C)cc2)n1/N=C/c1ccc(C(C)C)cc1.
What is the InChIKey of (E)-N-methyl-4-(4-methylphenyl)-3-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1,3-thiazol-2-imine?
The InChIKey is VAFFTNNFQDOJGP-WUWLJUPKSA-N. The full InChI is InChI=1S/C21H23N3S/c1-15(2)18-11-7-17(8-12-18)13-23-24-20(14-25-21(24)22-4)19-9-5-16(3)6-10-19/h5-15H,1-4H3/b22-21-,23-13+.
What are the key properties of (E)-N-methyl-4-(4-methylphenyl)-3-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1,3-thiazol-2-imine?
(E)-N-methyl-4-(4-methylphenyl)-3-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1,3-thiazol-2-imine has a molecular weight of 349.50 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-methyl-4-(4-methylphenyl)-3-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1,3-thiazol-2-imine is sourced from PubChem (CID 6904796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).